Navigation

HEAS Data Platform · Materials Science Database

ThSn2P2Pd7

Alexandria ALEX

Alex-ID: agm004592675 · Space group: C2/m (#12)

Basic Information

Formula
ThSn2P2Pd7
Alex-ID
agm004592675
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.98
ų
Cell a
4.5462
Å
Cell b
4.5462
Å
Cell c
11.2072
Å
α angle
87.76
°
β angle
87.76
°
γ angle
97.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSn2P2Pd7
Th
1.00 · 8.3%
Sn
2.00 · 16.7%
P
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1784
eV/atom
Formation energy
-0.5448
eV/atom
Corrected total energy
-69.1358
eV
Raw total energy
-69.1358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
5.6351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_163_spg12

Decomposition

SnPd2 SnPPd5 Th7P12Pd17 SnPd

Computed at

2022-06-26 04:26:49.948627

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004592675).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004592675
data_agm004592675
_cell_length_a     4.54616
_cell_length_b     4.54616
_cell_length_c     11.20724
_cell_angle_alpha  87.76125
_cell_angle_beta   87.76125
_cell_angle_gamma  97.97086
_cell_volume       228.98203
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.87055 0.87055 0.38013 1.00000
  Sn2 Sn 0.12945 0.12945 0.61987 1.00000
  P1 P 0.69165 0.69165 0.81132 1.00000
  P2 P 0.30835 0.30835 0.18868 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.33522 0.33522 0.40294 1.00000
  Pd3 Pd 0.66478 0.66478 0.59706 1.00000
  Pd4 Pd 0.82584 0.41186 0.22606 1.00000
  Pd5 Pd 0.41186 0.82584 0.22606 1.00000
  Pd6 Pd 0.58814 0.17416 0.77394 1.00000
  Pd7 Pd 0.17416 0.58814 0.77394 1.00000
Get direct link